69379727 -OEChem-04242409033D 70 73 0 1 0 0 0 0 0999 V2000 -5.0562 -2.1173 2.6289 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.3381 -0.3770 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -2.4513 1.7917 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 -3.6213 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 5.1613 0.5478 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 1.3579 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -3.4816 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -0.2289 0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -0.3735 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -1.4228 -1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -0.3529 -1.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -1.3879 -0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1334 -0.6591 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 0.2673 1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3570 0.7195 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -2.6205 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -0.3677 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.7334 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 -0.3462 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 0.7530 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -0.3142 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -1.3684 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -0.3035 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.2835 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 1.8947 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -1.5362 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 0.9290 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 -1.2602 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -0.4415 -3.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 2.2444 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 0.7698 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 2.6485 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -1.1837 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -2.3960 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 0.8463 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 3.3478 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 -0.1302 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 1.4604 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 3.7517 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 4.1014 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 -1.6647 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 -1.3281 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -0.0687 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -0.2669 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 0.8809 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 1.6562 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -2.3640 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -3.1805 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 0.9949 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.5843 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -4.2583 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -2.2370 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -1.2331 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.2142 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -2.1711 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 1.8426 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 0.9174 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 1.1180 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -1.3951 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 0.3588 -3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.3806 -3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 1.5715 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 2.4117 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 1.6637 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 3.6351 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6651 -0.0712 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 0.3812 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 1.7763 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 1.6212 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 4.3407 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 49 1 0 0 0 0 7 16 1 0 0 0 0 7 51 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 22 52 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 25 32 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 36 1 0 0 0 0 30 38 1 0 0 0 0 31 35 2 0 0 0 0 31 62 1 0 0 0 0 32 39 2 0 0 0 0 32 63 1 0 0 0 0 33 37 2 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 40 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 M END > 69379727 > 1 > 45 5 35 21 40 42 32 46 47 43 34 28 49 17 20 15 24 31 11 25 23 27 16 22 51 44 39 2 36 30 29 50 10 18 33 19 38 37 3 9 12 48 13 6 4 14 26 41 1 8 7 > 45 1 -0.19 10 -0.62 11 -0.48 12 0.37 14 0.28 15 0.37 16 0.28 17 0.41 18 -0.15 19 0.2 2 -0.34 21 0.12 22 0.16 23 0.57 24 -0.14 28 -0.14 29 0.3 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.19 34 1.16 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 0.19 49 0.4 5 -0.19 50 0.15 51 0.4 52 0.15 6 -0.68 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.68 70 0.15 8 -0.57 9 -0.84 > 9 > 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 3 19 26 27 hydrophobe 3 9 10 17 cation 5 9 12 13 14 15 rings 6 10 17 18 20 21 22 rings 6 24 28 31 33 35 37 rings 6 25 30 32 36 39 40 rings > 40 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0422A68F0000002D > 193.7939 > 55.821 > 10290309 65 18041837299006462930 10675989 125 16326817696344497120 11135609 12 18187367623276840908 11456790 92 18262819419148955361 11578080 2 14853328487344156668 11828532 37 17970644102566835795 12156800 1 17473832723765888651 12422481 6 17917998243570249004 12633257 1 18267602362969078771 12788726 201 18268698416409826824 13782708 43 17313385672826927410 14028597 1 17967812695813787936 14747281 78 10014772473978520083 14840074 17 17846777421215522270 15064986 266 18267306439754182428 15131766 46 15624789835010742400 15183329 4 12901544629449597512 15276724 80 18271521992735588336 15815584 197 18130245782343138119 17980427 23 14261357980952990065 20587220 17 15836792985607213769 20775438 99 14348634048311246362 21033648 29 17059518261106902155 23559900 14 18119243111633978807 23576562 1 10735574939733798842 2747138 104 18410295835508056520 2838139 119 11815900028784604698 3380486 145 18272363187802653205 350125 39 18130779076090653064 469060 322 17532103704015993628 6009941 240 18040995107838216789 6669772 16 12613606847591855420 7226269 152 18410005499159505565 > 754.26 15.02 4.25 2.28 20.43 3.58 -0.66 -7.46 8.01 -1.64 1.02 -2.31 -0.5 1.47 > 1656.746 > 409.4 > 2 5 10 $$$$